6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 226520
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: c1(n(c(cc(=O)c1O)CN1CCCCCC1)C)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=c1cc(CN2CCCCCC2)n(c(c1O)CN1CC2(CC1CC(C2)(C)C)C)C
• InChI: InChI=1S/C24H39N3O2/c1-23(2)12-19-13-24(3,16-23)17-27(19)15-20-22(29)21(28)11-18(25(20)4)14-26-9-7-5-6-8-10-26/h11,19,29H,5-10,12-17H2,1-4H3
• InChIKey: VWBVBJVQKCKFER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)pyridin-4-one

登记号

• PubChem SID: 164282430
• PubChem CID: 71753685

理论计算性质

• LogD (pH = 5.5): -1.7075865
• LogD (pH = 7.4): 1.7363756
• Log P: 3.6439373
• 摩尔折射率: 122.3757 cm^3
• 极化性: 46.419613 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.753682
• 质子受体: 5
• 质子供体: 1

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds